6-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 652694
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-17(28)25-15-18-9-13-27(14-10-18)21-8-7-19(16-26-21)22(29)24-12-4-6-20-5-2-3-11-23-20/h2-3,5,7-8,11,16,18H,4,6,9-10,12-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: CNLCVAGEKVQDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{4-[(acetylamino)methyl]-1-piperidinyl}-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.560957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99993235
• LogD (pH = 7.4): 1.1350691
• Log P: 1.1369628
• 摩尔折射率: 113.6498 cm^3
• 极化性: 42.838264 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -5.57
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8